MMsINC Database Search


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MMsINC code: MMs03779768

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(C(O)C)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H15N5O4/c1-5-4-16(11(19)13-10(5)18)8-3-7(14-15-12)9(20-8)6(2)17/h4,6-9,17H,3H2,1-2H3,(H,13,18,19)/t6-,7+,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3656 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.98878	SlogP: 0.6167	Reactive groups: 1

Topological Properties
Globularity: 0.137373	Sterimol/B1: 2.45166	Sterimol/B2: 4.23118	Sterimol/B3: 5.09846
Sterimol/B4: 6.44913	Sterimol/L: 13.4415

Surface and Volume Properties
Accessible surface: 481.726	Positive charged surface: 278.716	Negative charged surface: 203.009	Volume: 241.625
Hydrophobic surface: 239.649	Hydrophilic surface: 242.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.